Crystal structure, Hirshfeld surface analysis, and molecular docking studies of 3, 3′-((4-(trifluoromethyl)phenyl) methylene)bis(1-methyl-1H-indole). Issue 1 (9th June 2021)

• Record Type: Journal Article
• Authors: Sharma, Varun; Begam, Sanchari; Karmakar, Indrajit; Brahmachari, Goutam; Gupta, Vivek Kumar
• Is Part Of: Molecular crystals and liquid crystals. Volume 714:Issue 1(2021)
• Page Start: 67
• Page End: 79
• Publication Date: 2021-06-09
• Subjects: Docking -- Hirshfeld surface -- hydrogen bonding -- indole -- X-ray diffraction; Molecular crystals -- Periodicals; Liquid crystals -- Periodicals; Liquid crystals; Molecular crystals; Periodicals; 548
• DOI: 10.1080/15421406.2020.1852747
• Languages: English
• ISSNs: 1542-1406

Abstract

Abstract: The indole derivative, 3, 3′-((4-(trifluoromethyl)phenyl)methylene)bis(1-methyl-1 H -indole), has been synthesized and characterized by elemental analyses, spectral studies (FT-IR, NMR, Mass) and its crystal structure is determined by X-ray structure analysis. Crystal structure was solved by direct method and refined by full-matrix least squares procedure to final R value of 0.0687. The crystal structure is stabilized elaborate system of π…π, C–H…π and C–H…F hydrogen bonds to form supramolecular structures. 3D Hirshfeld surfaces and allied 2D fingerprint plots were analyzed for molecular interactions. The molecular docking studies have been performed to get insights into the inhibition property of this molecule for Mycobacterium tuberculosis .